# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  1 09:36:40 2020
#   Inital geometry file: a 190 line input string
#   Ligand name: N-methyl-N-({2-[(naphthalen-2-ylsulfonyl)amino]-5-[(naphthalen-2-ylsulfonyl)oxy]phenyl}carbonyl)-L-aspartic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN([C@@H](CC(O)=O)C(O)=O)C(=O)c1cc(O[S](=O)(=O)c2ccc3ccccc3c2)ccc1N[S](=O)(=O)c4ccc5ccccc5c4
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 TAV  TAV  'N-methyl-N-({2-[(naphthalen-2-ylsulfonyl)amino]-5-[(naphthalen-2-ylsulfonyl)oxy]phenyl}carbonyl)-L-aspartic acid'  L-peptide  70  46  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_TAV
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 TAV  C1    C  CR6    0  -0.204   2.4940   0.5067  -0.6141
 TAV  C2    C  CR16   0  -0.285   2.2116  -0.3752   0.3917
 TAV  C3    C  CR66   0   0.168   2.5528  -1.7357   0.2461
 TAV  C4    C  CR66   0   0.138   3.1924  -2.1614  -0.9454
 TAV  C5    C  CR16   0  -0.297   3.4708  -1.2125  -1.9564
 TAV  C6    C  CR16   0  -0.219   3.1244   0.0980  -1.8071
 TAV  C9    C  CR16   0  -0.313   2.2760  -2.6828   1.2580
 TAV  C10   C  CR16   0  -0.311   3.5324  -3.5259  -1.0873
 TAV  C13   C  CR16   0  -0.252   3.2471  -4.4226  -0.0933
 TAV  C14   C  CR16   0  -0.256   2.6124  -3.9979   1.0929
 TAV  S18   S  S      0   1.347   1.9406   2.1787  -0.4577
 TAV  O19   O  OS     0  -0.654   2.7582   3.0295  -1.3035
 TAV  N20   N  NC1    0  -0.865   0.4176   2.1827  -1.1201
 TAV  C21   C  CR16   0  -0.295  -2.0323   1.3359   1.5165
 TAV  C22   C  CR16   0  -0.241  -1.0805   2.0177   0.7791
 TAV  C23   C  CR6    0   0.272  -0.5927   1.4894  -0.4132
 TAV  C24   C  CR6    0  -0.077  -1.1200   0.2853  -0.8925
 TAV  C25   C  CR16   0  -0.314  -2.0648  -0.4066  -0.1505
 TAV  C26   C  CR6    0   0.313  -2.5059   0.1212   1.0491
 TAV  C29   C  C      0   0.486  -0.6208  -0.2939  -2.1836
 TAV  C32   C  CR16   0  -0.243   1.4487   1.8738   6.4330
 TAV  C33   C  CR16   0  -0.304   0.0842   1.8119   6.5198
 TAV  C34   C  CR66   0   0.132  -0.6476   0.9452   5.6779
 TAV  C35   C  CR66   0   0.146   0.0549   0.1380   4.7457
 TAV  C36   C  CR16   0  -0.303   1.4646   0.2198   4.6816
 TAV  C37   C  CR16   0  -0.251   2.1462   1.0713   5.5063
 TAV  C41   C  CR16   0  -0.300  -2.0599   0.8628   5.7396
 TAV  C42   C  CR16   0  -0.267  -0.6755  -0.7157   3.8918
 TAV  C45   C  CR6    0  -0.248  -2.0393  -0.7540   3.9811
 TAV  C46   C  CR16   0  -0.233  -2.7547   0.0325   4.9098
 TAV  N49   N  NT     0  -0.422  -1.0404   0.3123  -3.3104
 TAV  O50   O  O      0  -0.453   0.1443  -1.2441  -2.1521
 TAV  O51   O  OC2    0  -0.595  -3.4646  -0.5566   1.7862
 TAV  O52   O  OS     0  -0.619  -4.1745  -2.1931   3.4033
 TAV  O53   O  OS     0  -0.610  -2.0575  -2.6017   2.1132
 TAV  O54   O  OS     0  -0.646   1.8249   2.4812   0.9596
 TAV  C56   C  CH3    0  -0.547  -2.0521   1.3497  -3.3357
 TAV  C57   C  CH1    0  -0.233  -0.3021   0.0822  -4.5421
 TAV  C61   C  C      0   0.483   0.8153   1.1411  -4.7085
 TAV  O62   O  OC    -1  -0.587   1.0200   1.9370  -3.7585
 TAV  O63   O  O      0  -0.585   1.4461   1.1111  -5.7746
 TAV  O65   O  OC    -1  -0.619  -3.4451  -0.8211  -5.9211
 TAV  O66   O  O      0  -0.610  -1.8454  -2.2409  -5.3007
 TAV  C67   C  CH2    0  -0.590  -1.2125  -0.0009  -5.7614
 TAV  H2    H  HCR6   0   0.257   1.7296  -0.0405   1.3019
 TAV  H5    H  HCR6   0   0.260   3.9602  -1.5419  -2.8647
 TAV  H6    H  HCR6   0   0.272   3.3198   0.8115  -2.5943
 TAV  H9    H  HCR6   0   0.245   1.7946  -2.3557   2.1719
 TAV  H10   H  HCR6   0   0.260   4.0201  -3.8545  -1.9968
 TAV  H13   H  HCR6   0   0.263   3.5095  -5.4655  -0.2135
 TAV  H14   H  HCR6   0   0.264   2.3942  -4.7171   1.8711
 TAV  H20   H  HNC1   0   0.456   0.4949   2.0262  -2.1578
 TAV  H21   H  HCR6   0   0.283  -2.4076   1.7565   2.4404
 TAV  H22   H  HCR6   0   0.272  -0.7206   2.9729   1.1314
 TAV  H25   H  HCR6   0   0.281  -2.4675  -1.3417  -0.5176
 TAV  H36   H  HCR6   0   0.253   2.0034  -0.3999   3.9752
 TAV  H37   H  HCR6   0   0.271   3.2247   1.1326   5.4510
 TAV  H41   H  HCR6   0   0.275  -2.5924   1.4719   6.4586
 TAV  H42   H  HCR6   0   0.278  -0.1469  -1.3267   3.1711
 TAV  H46   H  HCR6   0   0.291  -3.8335  -0.0189   4.9669
 TAV  H561  H  HCH3   0   0.261  -2.5313   1.4554  -2.3677
 TAV  H562  H  HCH3   0   0.236  -1.6309   2.3165  -3.6172
 TAV  H563  H  HCH3   0   0.257  -2.8318   1.0934  -4.0519
 TAV  H57   H  HCH1   0   0.265   0.1868  -0.8873  -4.4431
 TAV  H671  H  HCH2   0   0.211  -1.6865   0.9608  -5.9717
 TAV  H672  H  HCH2   0   0.243  -0.5691  -0.2137  -6.6186
 TAV  C64   C  C      0   0.414  -2.2636  -1.1171  -5.6451
 TAV  S31   S  S      0   1.458  -2.9468  -1.7089   2.8205
 TAV  H32   H  HCR6   0   0.271   2.0024   2.5420   7.0791
 TAV  H33   H  HCR6   0   0.267  -0.4492   2.4268   7.2341

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 TAV  C1   C2    aromatic  1.367  0.020  1.367
 TAV  C1   C6    aromatic  1.410  0.020  1.410
 TAV  C1   S18   single    1.768  0.020  1.768
 TAV  C2   C3    aromatic  1.410  0.020  1.410
 TAV  C2   H2    single    0.930  0.020  1.080
 TAV  C3   C4    aromatic  1.418  0.020  1.418
 TAV  C3   C9    aromatic  1.413  0.020  1.413
 TAV  C4   C5    aromatic  1.414  0.020  1.414
 TAV  C4   C10   aromatic  1.413  0.020  1.413
 TAV  C5   C6    aromatic  1.364  0.020  1.364
 TAV  C5   H5    single    0.930  0.020  1.080
 TAV  C6   H6    single    0.930  0.020  1.080
 TAV  C9   C14   aromatic  1.367  0.020  1.367
 TAV  C9   H9    single    0.930  0.020  1.080
 TAV  C10  C13   aromatic  1.369  0.020  1.369
 TAV  C10  H10   single    0.930  0.020  1.080
 TAV  C13  C14   aromatic  1.411  0.020  1.411
 TAV  C13  H13   single    0.930  0.020  1.080
 TAV  C14  H14   single    0.930  0.020  1.080
 TAV  S18  O19   double    1.452  0.020  1.452
 TAV  S18  N20   single    1.661  0.020  1.661
 TAV  S18  O54   double    1.454  0.020  1.454
 TAV  N20  C23   single    1.415  0.020  1.415
 TAV  N20  H20   single    0.890  0.020  1.040
 TAV  C21  C22   aromatic  1.384  0.020  1.384
 TAV  C21  C26   aromatic  1.385  0.020  1.385
 TAV  C21  H21   single    0.930  0.020  1.080
 TAV  C22  C23   aromatic  1.392  0.020  1.392
 TAV  C22  H22   single    0.930  0.020  1.080
 TAV  C23  C24   aromatic  1.399  0.020  1.399
 TAV  C24  C25   aromatic  1.386  0.020  1.386
 TAV  C24  C29   single    1.501  0.020  1.501
 TAV  C25  C26   aromatic  1.383  0.020  1.383
 TAV  C25  H25   single    0.930  0.020  1.080
 TAV  C26  O51   single    1.386  0.020  1.386
 TAV  C29  N49   single    1.347  0.020  1.347
 TAV  C29  O50   double    1.220  0.020  1.220
 TAV  S31  C45   single    1.756  0.020  1.756
 TAV  S31  O51   single    1.633  0.020  1.633
 TAV  S31  O52   deloc     1.443  0.020  1.443
 TAV  S31  O53   deloc     1.445  0.020  1.445
 TAV  C32  C33   aromatic  1.369  0.020  1.369
 TAV  C32  C37   aromatic  1.410  0.020  1.410
 TAV  C32  H32   single    0.930  0.020  1.080
 TAV  C33  C34   aromatic  1.413  0.020  1.413
 TAV  C33  H33   single    0.930  0.020  1.080
 TAV  C34  C35   aromatic  1.419  0.020  1.419
 TAV  C34  C41   aromatic  1.416  0.020  1.416
 TAV  C35  C36   aromatic  1.414  0.020  1.414
 TAV  C35  C42   aromatic  1.411  0.020  1.411
 TAV  C36  C37   aromatic  1.367  0.020  1.367
 TAV  C36  H36   single    0.930  0.020  1.080
 TAV  C37  H37   single    0.930  0.020  1.080
 TAV  C41  C46   aromatic  1.364  0.020  1.364
 TAV  C41  H41   single    0.930  0.020  1.080
 TAV  C42  C45   aromatic  1.367  0.020  1.367
 TAV  C42  H42   single    0.930  0.020  1.080
 TAV  C45  C46   aromatic  1.412  0.020  1.412
 TAV  C46  H46   single    0.930  0.020  1.080
 TAV  N49  C56   single    1.449  0.020  1.449
 TAV  N49  C57   single    1.454  0.020  1.454
 TAV  C56  H561  single    0.970  0.020  1.090
 TAV  C56  H562  single    0.970  0.020  1.090
 TAV  C56  H563  single    0.970  0.020  1.090
 TAV  C57  C61   single    1.548  0.020  1.548
 TAV  C57  C67   single    1.524  0.020  1.524
 TAV  C57  H57   single    0.970  0.020  1.090
 TAV  C61  O62   deloc     1.256  0.020  1.256
 TAV  C61  O63   deloc     1.239  0.020  1.239
 TAV  C64  O65   deloc     1.249  0.020  1.249
 TAV  C64  O66   deloc     1.248  0.020  1.248
 TAV  C64  C67   single    1.538  0.020  1.538
 TAV  C67  H671  single    0.970  0.020  1.090
 TAV  C67  H672  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 TAV  S18   C1   C6    119.27  3.000
 TAV  S18   C1   C2    118.70  3.000
 TAV  C6    C1   C2    121.86  3.000
 TAV  H2    C2   C3    119.52  3.000
 TAV  H2    C2   C1    120.72  3.000
 TAV  C3    C2   C1    119.76  3.000
 TAV  C9    C3   C4    119.27  3.000
 TAV  C9    C3   C2    121.68  3.000
 TAV  C4    C3   C2    119.05  3.000
 TAV  C10   C4   C5    121.91  3.000
 TAV  C10   C4   C3    118.87  3.000
 TAV  C5    C4   C3    119.22  3.000
 TAV  H5    C5   C6    119.92  3.000
 TAV  H5    C5   C4    118.97  3.000
 TAV  C6    C5   C4    121.10  3.000
 TAV  H6    C6   C5    120.59  3.000
 TAV  H6    C6   C1    120.41  3.000
 TAV  C5    C6   C1    119.00  3.000
 TAV  H9    C9   C14   120.10  3.000
 TAV  H9    C9   C3    119.25  3.000
 TAV  C14   C9   C3    120.65  3.000
 TAV  H10   C10  C13   120.33  3.000
 TAV  H10   C10  C4    119.05  3.000
 TAV  C13   C10  C4    120.63  3.000
 TAV  H13   C13  C14   119.51  3.000
 TAV  H13   C13  C10   120.02  3.000
 TAV  C14   C13  C10   120.47  3.000
 TAV  H14   C14  C13   119.70  3.000
 TAV  H14   C14  C9    120.19  3.000
 TAV  C13   C14  C9    120.12  3.000
 TAV  O54   S18  N20   108.38  3.000
 TAV  O54   S18  O19   119.40  3.000
 TAV  N20   S18  O19   106.42  3.000
 TAV  O54   S18  C1    107.93  3.000
 TAV  N20   S18  C1    104.72  3.000
 TAV  O19   S18  C1    109.05  3.000
 TAV  H20   N20  C23   118.19  3.000
 TAV  H20   N20  S18   109.01  3.000
 TAV  C23   N20  S18   117.03  3.000
 TAV  H21   C21  C26   120.68  3.000
 TAV  H21   C21  C22   120.13  3.000
 TAV  C26   C21  C22   119.18  3.000
 TAV  H22   C22  C23   119.89  3.000
 TAV  H22   C22  C21   119.42  3.000
 TAV  C23   C22  C21   120.69  3.000
 TAV  C24   C23  C22   119.20  3.000
 TAV  C24   C23  N20   121.32  3.000
 TAV  C22   C23  N20   119.48  3.000
 TAV  C29   C24  C25   119.64  3.000
 TAV  C29   C24  C23   120.10  3.000
 TAV  C25   C24  C23   120.20  3.000
 TAV  H25   C25  C26   120.36  3.000
 TAV  H25   C25  C24   120.22  3.000
 TAV  C26   C25  C24   119.42  3.000
 TAV  O51   C26  C25   119.68  3.000
 TAV  O51   C26  C21   119.07  3.000
 TAV  C25   C26  C21   121.23  3.000
 TAV  O50   C29  N49   124.57  3.000
 TAV  O50   C29  C24   119.14  3.000
 TAV  N49   C29  C24   116.27  3.000
 TAV  H32   C32  C37   119.39  3.000
 TAV  H32   C32  C33   120.02  3.000
 TAV  C37   C32  C33   120.59  3.000
 TAV  H33   C33  C34   119.10  3.000
 TAV  H33   C33  C32   120.47  3.000
 TAV  C34   C33  C32   120.43  3.000
 TAV  C41   C34  C35   119.28  3.000
 TAV  C41   C34  C33   121.77  3.000
 TAV  C35   C34  C33   118.95  3.000
 TAV  C42   C35  C36   121.58  3.000
 TAV  C42   C35  C34   119.04  3.000
 TAV  C36   C35  C34   119.38  3.000
 TAV  H36   C36  C37   120.11  3.000
 TAV  H36   C36  C35   119.51  3.000
 TAV  C37   C36  C35   120.38  3.000
 TAV  H37   C37  C36   120.09  3.000
 TAV  H37   C37  C32   119.64  3.000
 TAV  C36   C37  C32   120.27  3.000
 TAV  H41   C41  C46   119.74  3.000
 TAV  H41   C41  C34   119.13  3.000
 TAV  C46   C41  C34   121.13  3.000
 TAV  H42   C42  C45   120.98  3.000
 TAV  H42   C42  C35   119.44  3.000
 TAV  C45   C42  C35   119.58  3.000
 TAV  C46   C45  C42   122.20  3.000
 TAV  C46   C45  S31   118.43  3.000
 TAV  C42   C45  S31   119.18  3.000
 TAV  H46   C46  C45   120.91  3.000
 TAV  H46   C46  C41   120.33  3.000
 TAV  C45   C46  C41   118.76  3.000
 TAV  C57   N49  C56   116.93  3.000
 TAV  C57   N49  C29   118.64  3.000
 TAV  C56   N49  C29   123.66  3.000
 TAV  S31   O51  C26   117.56  3.000
 TAV  H563  C56  H562  108.36  3.000
 TAV  H563  C56  H561  107.05  3.000
 TAV  H562  C56  H561  108.32  3.000
 TAV  H563  C56  N49   110.04  3.000
 TAV  H562  C56  N49   111.67  3.000
 TAV  H561  C56  N49   111.25  3.000
 TAV  H57   C57  C67   106.98  3.000
 TAV  H57   C57  C61   107.11  3.000
 TAV  C67   C57  C61   112.48  3.000
 TAV  H57   C57  N49   106.94  3.000
 TAV  C67   C57  N49   112.52  3.000
 TAV  C61   C57  N49   110.44  3.000
 TAV  O63   C61  O62   125.67  3.000
 TAV  O63   C61  C57   116.31  3.000
 TAV  O62   C61  C57   118.01  3.000
 TAV  H672  C67  H671  106.01  3.000
 TAV  H672  C67  C64   108.69  3.000
 TAV  H671  C67  C64   110.91  3.000
 TAV  H672  C67  C57   106.65  3.000
 TAV  H671  C67  C57   111.42  3.000
 TAV  C64   C67  C57   112.80  3.000
 TAV  C67   C64  O66   116.46  3.000
 TAV  C67   C64  O65   117.26  3.000
 TAV  O66   C64  O65   126.27  3.000
 TAV  O53   S31  O52   120.94  3.000
 TAV  O53   S31  O51   108.73  3.000
 TAV  O52   S31  O51   102.88  3.000
 TAV  O53   S31  C45   109.97  3.000
 TAV  O52   S31  C45   110.81  3.000
 TAV  O51   S31  C45   101.47  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 TAV  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 TAV  CONST_02  C9    C3   C2   C1    180.00   0.0  0
 TAV  CONST_03  C4    C5   C6   C1      0.00   0.0  0
 TAV  CONST_04  C5    C6   C1   C2      0.00   0.0  0
 TAV  CONST_05  C5    C4   C3   C2      0.00   0.0  0
 TAV  CONST_06  C10   C4   C3   C2    180.00   0.0  0
 TAV  CONST_07  C14   C9   C3   C2    180.00   0.0  0
 TAV  CONST_08  C6    C1   C2   C3      0.00   0.0  0
 TAV  CONST_09  C6    C5   C4   C3      0.00   0.0  0
 TAV  CONST_10  C13   C10  C4   C3      0.00   0.0  0
 TAV  CONST_11  C13   C14  C9   C3      0.00   0.0  0
 TAV  CONST_12  C14   C9   C3   C4      0.00   0.0  0
 TAV  CONST_13  C14   C13  C10  C4      0.00   0.0  0
 TAV  CONST_14  C9    C3   C4   C5    180.00   0.0  0
 TAV  CONST_15  C13   C10  C4   C5    180.00   0.0  0
 TAV  CONST_16  C10   C4   C5   C6    180.00   0.0  0
 TAV  CONST_17  C10   C4   C3   C9      0.00   0.0  0
 TAV  CONST_18  C10   C13  C14  C9      0.00   0.0  0
 TAV  CONST_19  C24   C23  C22  C21     0.00   0.0  0
 TAV  CONST_20  C24   C25  C26  C21     0.00   0.0  0
 TAV  CONST_21  C25   C26  C21  C22     0.00   0.0  0
 TAV  CONST_22  C25   C24  C23  C22     0.00   0.0  0
 TAV  CONST_23  C26   C21  C22  C23     0.00   0.0  0
 TAV  CONST_24  C26   C25  C24  C23     0.00   0.0  0
 TAV  CONST_25  C35   C34  C33  C32     0.00   0.0  0
 TAV  CONST_26  C41   C34  C33  C32   180.00   0.0  0
 TAV  CONST_27  C35   C36  C37  C32     0.00   0.0  0
 TAV  CONST_28  C36   C37  C32  C33     0.00   0.0  0
 TAV  CONST_29  C36   C35  C34  C33     0.00   0.0  0
 TAV  CONST_30  C42   C35  C34  C33   180.00   0.0  0
 TAV  CONST_31  C46   C41  C34  C33   180.00   0.0  0
 TAV  CONST_32  C37   C32  C33  C34     0.00   0.0  0
 TAV  CONST_33  C37   C36  C35  C34     0.00   0.0  0
 TAV  CONST_34  C45   C42  C35  C34     0.00   0.0  0
 TAV  CONST_35  C45   C46  C41  C34     0.00   0.0  0
 TAV  CONST_36  C46   C41  C34  C35     0.00   0.0  0
 TAV  CONST_37  C46   C45  C42  C35     0.00   0.0  0
 TAV  CONST_38  C41   C34  C35  C36   180.00   0.0  0
 TAV  CONST_39  C45   C42  C35  C36   180.00   0.0  0
 TAV  CONST_40  C42   C35  C36  C37   180.00   0.0  0
 TAV  CONST_41  C42   C35  C34  C41     0.00   0.0  0
 TAV  CONST_42  C42   C45  C46  C41     0.00   0.0  0
 TAV  CONST_43  S18   C1   C2   C3    180.00   0.0  0
 TAV  CONST_44  S18   C1   C6   C5    180.00   0.0  0
 TAV  CONST_45  C21   C22  C23  N20   180.00   0.0  0
 TAV  CONST_46  C25   C24  C23  N20   180.00   0.0  0
 TAV  CONST_47  O51   C26  C21  C22   180.00   0.0  0
 TAV  CONST_48  C29   C24  C23  C22   180.00   0.0  0
 TAV  CONST_49  O51   C26  C25  C24   180.00   0.0  0
 TAV  CONST_50  C29   C24  C25  C26   180.00   0.0  0
 TAV  CONST_51  C35   C42  C45  S31   180.00   0.0  0
 TAV  CONST_52  C41   C46  C45  S31   180.00   0.0  0
 TAV  CONST_53  H5    C5   C6   C1    180.00   0.0  0
 TAV  CONST_54  H6    C6   C1   C2    180.00   0.0  0
 TAV  CONST_55  H9    C9   C3   C2      0.00   0.0  0
 TAV  CONST_56  H10   C10  C4   C3    180.00   0.0  0
 TAV  CONST_57  H14   C14  C9   C3    180.00   0.0  0
 TAV  CONST_58  H2    C2   C3   C4    180.00   0.0  0
 TAV  CONST_59  H13   C13  C10  C4    180.00   0.0  0
 TAV  CONST_60  H25   C25  C26  C21   180.00   0.0  0
 TAV  CONST_61  H21   C21  C22  C23   180.00   0.0  0
 TAV  CONST_62  H22   C22  C23  C24   180.00   0.0  0
 TAV  CONST_63  H36   C36  C37  C32   180.00   0.0  0
 TAV  CONST_64  H37   C37  C32  C33   180.00   0.0  0
 TAV  CONST_65  H41   C41  C34  C33     0.00   0.0  0
 TAV  CONST_66  H32   C32  C33  C34   180.00   0.0  0
 TAV  CONST_67  H42   C42  C35  C34   180.00   0.0  0
 TAV  CONST_68  H46   C46  C41  C34   180.00   0.0  0
 TAV  CONST_69  H33   C33  C34  C35   180.00   0.0  0
 TAV  CONST_73  C56   N49  C29  C24     0.00   0.0  0
 TAV  CONST_75  C56   N49  C29  O50   180.00   0.0  0
 TAV  Var_01    C23   N20  S18  C1     68.83  30.0  3
 TAV  Var_02    O19   S18  C1   C2    157.54  30.0  2
 TAV  Var_03    N49   C29  C24  C23   -74.66  30.0  2
 TAV  Var_04    C45   S31  O51  C26    65.24  30.0  2
 TAV  Var_05    O51   S31  C45  C42  -100.65  30.0  3
 TAV  Var_06    O65   C64  C67  C57   132.30  30.0  2
 TAV  Var_07    H561  C56  N49  C29    -9.15  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 TAV  chir_01  C57  N49  C61  C67  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 TAV  plan-1  N20  0.020
 TAV  plan-1  C21  0.020
 TAV  plan-1  C22  0.020
 TAV  plan-1  C23  0.020
 TAV  plan-1  C24  0.020
 TAV  plan-1  C25  0.020
 TAV  plan-1  C26  0.020
 TAV  plan-1  C29  0.020
 TAV  plan-1  O51  0.020
 TAV  plan-1  H21  0.020
 TAV  plan-1  H22  0.020
 TAV  plan-1  H25  0.020
 TAV  plan-2  C1   0.020
 TAV  plan-2  C2   0.020
 TAV  plan-2  C3   0.020
 TAV  plan-2  C4   0.020
 TAV  plan-2  C5   0.020
 TAV  plan-2  C6   0.020
 TAV  plan-2  C9   0.020
 TAV  plan-2  C10  0.020
 TAV  plan-2  C13  0.020
 TAV  plan-2  C14  0.020
 TAV  plan-2  S18  0.020
 TAV  plan-2  H2   0.020
 TAV  plan-2  H5   0.020
 TAV  plan-2  H6   0.020
 TAV  plan-2  H9   0.020
 TAV  plan-2  H10  0.020
 TAV  plan-2  H13  0.020
 TAV  plan-2  H14  0.020
 TAV  plan-3  C32  0.020
 TAV  plan-3  C33  0.020
 TAV  plan-3  C34  0.020
 TAV  plan-3  C35  0.020
 TAV  plan-3  C36  0.020
 TAV  plan-3  C37  0.020
 TAV  plan-3  C41  0.020
 TAV  plan-3  C42  0.020
 TAV  plan-3  C45  0.020
 TAV  plan-3  C46  0.020
 TAV  plan-3  H36  0.020
 TAV  plan-3  H37  0.020
 TAV  plan-3  H41  0.020
 TAV  plan-3  H42  0.020
 TAV  plan-3  H46  0.020
 TAV  plan-3  S31  0.020
 TAV  plan-3  H32  0.020
 TAV  plan-3  H33  0.020
 TAV  plan-4  C24  0.020
 TAV  plan-4  C29  0.020
 TAV  plan-4  N49  0.020
 TAV  plan-4  O50  0.020
 TAV  plan-4  C56  0.020
 TAV  plan-4  C57  0.020
 TAV  plan-5  S18  0.020
 TAV  plan-5  N20  0.020
 TAV  plan-5  C23  0.020
 TAV  plan-5  H20  0.020
 TAV  plan-6  C57  0.020
 TAV  plan-6  C61  0.020
 TAV  plan-6  O62  0.020
 TAV  plan-6  O63  0.020
 TAV  plan-7  O65  0.020
 TAV  plan-7  O66  0.020
 TAV  plan-7  C67  0.020
 TAV  plan-7  C64  0.020

